(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C19H22N4O4S2 — CID 41235025

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCC(=O)N(c1nnc(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)s1)C1CC1
InChIInChI=1S/C19H22N4O4S2/c1-3-16(24)23(13-5-6-13)18-21-22-19(29-18)28-11(2)17(25)20-9-12-4-7-14-15(8-12)27-10-26-14/h4,7-8,11,13H,3,5-6,9-10H2,1-2H3,(H,20,25)/t11-/m1/s1
InChIKeyFSQWIJCNSIGGES-LLVKDONJSA-N
MW434.54 g/mol
LogP2.97
Rot. Bonds8

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 41235025) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID41235025
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCC(=O)N(c1nnc(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)s1)C1CC1
InChIInChI=1S/C19H22N4O4S2/c1-3-16(24)23(13-5-6-13)18-21-22-19(29-18)28-11(2)17(25)20-9-12-4-7-14-15(8-12)27-10-26-14/h4,7-8,11,13H,3,5-6,9-10H2,1-2H3,(H,20,25)/t11-/m1/s1
InChIKeyFSQWIJCNSIGGES-LLVKDONJSA-N
XLogP2.97
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 40880961
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 8783347
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 3983625
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2474724
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 9064549
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2559367
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 8783370
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 7804899
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723984
2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 18197291
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide
CID 7467349
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 41190196

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 41235025) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CCC(=O)N(c1nnc(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)s1)C1CC1.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is FSQWIJCNSIGGES-LLVKDONJSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-3-16(24)23(13-5-6-13)18-21-22-19(29-18)28-11(2)17(25)20-9-12-4-7-14-15(8-12)27-10-26-14/h4,7-8,11,13H,3,5-6,9-10H2,1-2H3,(H,20,25)/t11-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 434.54 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 41235025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).